Molecule

ID:28335

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁F₃N₄O
Molecular Mass
236.1943496
Exact Mass
236.08849565
Charge
0
InChI
InChI=1S/C8H11F3N4O/c9-8(10,11)6-1-4-15(14-6)5-7(16)13-3-2-12/h1,4H,2-3,5,12H2,(H,13,16)
InChIKey
SLZZQFWMEWGLIU-UHFFFAOYSA-N
Canonic Smiles
NCCNC(=O)Cn1ccc(n1)C(F)(F)F
Isomeric Smiles
c1(nn(CC(=O)NCCN)cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.108195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.1790817
LogD (pH = 7.4)
-1.9847567
Log P
-0.23746237
Molar Refractivity
61.3164
Polarizability
18.620697
Polar Surface Area
72.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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